Information card for entry 7107612

Structure parameters

• Common name: 8,9,13,14,22,23,27,28-octaethyl-29,30, 31,32,33,34-hexaaza- heptacyclo (24,2,1,12,6,17,10,112,15,116,20,121,24) tetratriaconta- 1(28),2(34),3,5,7(33), 8,10,12,14,16(31),17,19,21(30),22,24, 26- hexadecaene
• Chemical name: 8,9,13,14,22,23,27,28-octaethyl-29,30, 31,32,33,34-hexaaza-heptacyclo (24,2,1,12,6,17,10,112,15,116,20,121,24) tetratriaconta-1(28),2(34),3,5,7(33), 8,10,12,14,16(31),17,19,21(30),22,24, 26-hexadecaene
• Formula: C44 H52 N6 O
• Calculated formula: C44 H52 N6 O
• SMILES: c12c(c(c(=Cc3c(c(c(c4cccc(c5c(c(c(=Cc6c(c(c(c7cccc1n7)[nH]6)CC)CC)n5)CC)CC)n4)[nH]3)CC)CC)n2)CC)CC.O
• Title of publication: Highly reactive meso-like positions of dipyrihexaphyrin
• Authors of publication: Jun-ichiro Setsune; Kyohei Yamato
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4447
• a: 10.242 ± 0.003 Å
• b: 13.946 ± 0.004 Å
• c: 15.39 ± 0.005 Å
• α: 114.24 ± 0.004°
• β: 95.139 ± 0.004°
• γ: 103.687 ± 0.004°
• Cell volume: 1903.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No